3-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218481
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccc(cc1)C)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)Nc1ccc(cc1)C
• InChI: InChI=1S/C26H25N3O3/c1-16-6-8-18(9-7-16)28-24(30)22-21-10-12-26(32-21)15-29(25(31)23(22)26)13-11-17-14-27-20-5-3-2-4-19(17)20/h2-10,12,14,21-23,27H,11,13,15H2,1H3,(H,28,30)/t21-,22-,23+,26-/m1/s1
• InChIKey: CVKSAWFNCUVBLV-KWNHSTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: 3-[2-(1H-indol-3-yl)ethyl]-N-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274391
• PubChem CID: 25585498

CALCULATED PROPERTIES

• Acid pKa: 13.663146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2151487
• LogD (pH = 7.4): 3.2151484
• Log P: 3.2151487
• Molar Refractivity: 123.7241 cm^3
• Polarizability: 47.818665 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds